2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide

C16H25N3S — CID 103496268

IUPAC2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N1CCC(C(C)C)CC1
InChIInChI=1S/C16H25N3S/c1-11(2)12-7-9-19(10-8-12)13-5-4-6-14(20-3)15(13)16(17)18/h4-6,11-12H,7-10H2,1-3H3,(H3,17,18)
InChIKeyGQDZEBPDGXWSKB-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.56
Rot. Bonds4

About 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide

2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 103496268) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
PubChem CID103496268
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(SC)cccc1N1CCC(C(C)C)CC1
InChIInChI=1S/C16H25N3S/c1-11(2)12-7-9-19(10-8-12)13-5-4-6-14(20-3)15(13)16(17)18/h4-6,11-12H,7-10H2,1-3H3,(H3,17,18)
InChIKeyGQDZEBPDGXWSKB-UHFFFAOYSA-N
XLogP3.56
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-3-methylpiperidin-1-yl)-6-methylsulfanylbenzenecarboximidamide
CID 114678809
2-chloro-6-[4-(1-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 106836145
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 106587102
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzenecarboximidamide
CID 113385847
4-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496232
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
2-(3,4-dihydroxypyrrolidin-1-yl)-6-ethylsulfanylbenzenecarboximidamide
CID 106669765
2-ethylsulfanyl-6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 114797865
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-6-methylsulfanylbenzenecarboximidamide
CID 102883781
4-bromo-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496258
2-bromo-6-methylsulfanylbenzenecarboximidamide
CID 114884401
2-chloro-6-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 62502937

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide (CID 103496268) is 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1c(SC)cccc1N1CCC(C(C)C)CC1.
What is the InChIKey of 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is GQDZEBPDGXWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-11(2)12-7-9-19(10-8-12)13-5-4-6-14(20-3)15(13)16(17)18/h4-6,11-12H,7-10H2,1-3H3,(H3,17,18).
What are the key properties of 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide?
2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 291.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 103496268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).